2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C24H21N5O5 — CID 110526503

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccc([N+](=O)[O-])cc4)cc3[nH]2)cc1OC
InChIInChI=1S/C24H21N5O5/c1-33-21-10-5-16(11-22(21)34-2)12-23-26-19-9-6-17(13-20(19)27-23)24(30)28-25-14-15-3-7-18(8-4-15)29(31)32/h3-11,13-14H,12H2,1-2H3,(H,26,27)(H,28,30)/b25-14-
InChIKeyNUMBTZXJGVUBMS-QFEZKATASA-N
MW459.46 g/mol
LogP3.84
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110526503) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110526503
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccc([N+](=O)[O-])cc4)cc3[nH]2)cc1OC
InChIInChI=1S/C24H21N5O5/c1-33-21-10-5-16(11-22(21)34-2)12-23-26-19-9-6-17(13-20(19)27-23)24(30)28-25-14-15-3-7-18(8-4-15)29(31)32/h3-11,13-14H,12H2,1-2H3,(H,26,27)(H,28,30)/b25-14-
InChIKeyNUMBTZXJGVUBMS-QFEZKATASA-N
XLogP3.84
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 136781193
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526507
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526659
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327410
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 163297293
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
4-hydroxy-3-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 71537756

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110526503) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccc([N+](=O)[O-])cc4)cc3[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is NUMBTZXJGVUBMS-QFEZKATASA-N. The full InChI is InChI=1S/C24H21N5O5/c1-33-21-10-5-16(11-22(21)34-2)12-23-26-19-9-6-17(13-20(19)27-23)24(30)28-25-14-15-3-7-18(8-4-15)29(31)32/h3-11,13-14H,12H2,1-2H3,(H,26,27)(H,28,30)/b25-14-.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110526503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).